1,5-naphthyridine-3-carbaldehyde

• ChemBase ID: 54467
• Molecular Formular: C9H6N2O
• Molecular Mass: 158.15674
• Monoisotopic Mass: 158.04801282
• SMILES: c12c(nccc1)cc(cn2)C=O
• Canonical SMILES: O=Cc1cnc2c(c1)nccc2
• InChI: InChI=1S/C9H6N2O/c12-6-7-4-9-8(11-5-7)2-1-3-10-9/h1-6H
• InChIKey: MAOABMVKXVXKFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-naphthyridine-3-carbaldehyde
• IUPAC Traditional name: 1,5-naphthyridine-3-carbaldehyde
• Synonyms: 1,5-Naphthyridine-3-carbaldehyde; 1,5-Naphthyridine-3-carbaldehyde

Database IDs

• CAS Number: 959617-49-3
• MDL Number: MFCD17171334
• PubChem SID: 162059230
• PubChem CID: 49761606

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0115502
• LogD (pH = 7.4): 1.0115803
• Log P: 1.0115807
• Molar Refractivity: 44.0344 cm^3
• Polarizability: 17.955719 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H6N2O

DETAILS

Sigma Aldrich - ADE000863

Other Notes
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